1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate

C13H20O6 — CID 174742555

IUPAC1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OOC(=O)C(=COCC)CC
InChIInChI=1S/C13H20O6/c1-6-11(8-16-7-2)13(15)19-18-10(5)17-12(14)9(3)4/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyBVQDNDIUZOXZPQ-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.26
Rot. Bonds8

About 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate

1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate (PubChem CID 174742555) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate
PubChem CID174742555
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OOC(=O)C(=COCC)CC
InChIInChI=1S/C13H20O6/c1-6-11(8-16-7-2)13(15)19-18-10(5)17-12(14)9(3)4/h8,10H,3,6-7H2,1-2,4-5H3
InChIKeyBVQDNDIUZOXZPQ-UHFFFAOYSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate (CID 174742555) is 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OOC(=O)C(=COCC)CC.
What is the InChIKey of 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is BVQDNDIUZOXZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-11(8-16-7-2)13(15)19-18-10(5)17-12(14)9(3)4/h8,10H,3,6-7H2,1-2,4-5H3.
What are the key properties of 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate?
1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethoxymethylidene)butanoylperoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174742555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).